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SmIn(NiH4)2

Alexandria ALEX

Alex-ID: agm007449770 · Space group: C2 (#5)

Basic Information

Formula
SmIn(NiH4)2
Alex-ID
agm007449770
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
104.52
ų
Cell a
4.8214
Å
Cell b
4.8214
Å
Cell c
5.9050
Å
α angle
73.11
°
β angle
73.11
°
γ angle
53.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmIn(NiH4)2
Sm
1.00 · 8.3%
In
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1662
eV/atom
Formation energy
-0.1912
eV/atom
Corrected total energy
-47.2729
eV
Raw total energy
-47.2729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1637
eV
DOS at Fermi level
2.2882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

InH2 Sm(NiH3)2

Computed at

2024-07-09 21:01:02.762756

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007449770).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007449770
data_agm007449770
_cell_length_a     4.82137
_cell_length_b     4.82137
_cell_length_c     5.90503
_cell_angle_alpha  73.10801
_cell_angle_beta   73.10801
_cell_angle_gamma  53.64393
_cell_volume       104.52291
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sm1 Sm 0.49187 0.50813 0.00000 1.00000
  In1 In 0.97289 0.02711 0.50000 1.00000
  Ni1 Ni 0.33054 0.19339 0.67021 1.00000
  Ni2 Ni 0.80661 0.66946 0.32979 1.00000
  H1 H 0.90170 0.92663 0.14495 1.00000
  H2 H 0.57413 0.80568 0.59474 1.00000
  H3 H 0.07337 0.09830 0.85505 1.00000
  H4 H 0.19432 0.42587 0.40526 1.00000
  H5 H 0.18235 0.56748 0.73537 1.00000
  H6 H 0.97297 0.43605 0.13331 1.00000
  H7 H 0.56395 0.02703 0.86669 1.00000
  H8 H 0.43252 0.81765 0.26463 1.00000
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